(2-methylpropan-2-yl)oxycarbonyl 2-amino-2-benzyl-3-phenylpropanoate

C21H25NO4 — CID 19011409

IUPAC(2-methylpropan-2-yl)oxycarbonyl 2-amino-2-benzyl-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)OC(=O)C(N)(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H25NO4/c1-20(2,3)26-19(24)25-18(23)21(22,14-16-10-6-4-7-11-16)15-17-12-8-5-9-13-17/h4-13H,14-15,22H2,1-3H3
InChIKeyXWNGKKLNOLKRLL-UHFFFAOYSA-N
MW355.43 g/mol
LogP3.65
Rot. Bonds5

About (2-methylpropan-2-yl)oxycarbonyl 2-amino-2-benzyl-3-phenylpropanoate

(2-methylpropan-2-yl)oxycarbonyl 2-amino-2-benzyl-3-phenylpropanoate (PubChem CID 19011409) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is (2-methylpropan-2-yl)oxycarbonyl 2-amino-2-benzyl-3-phenylpropanoate.

Molecular Properties

Compound Name(2-methylpropan-2-yl)oxycarbonyl 2-amino-2-benzyl-3-phenylpropanoate
PubChem CID19011409
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name(2-methylpropan-2-yl)oxycarbonyl 2-amino-2-benzyl-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)OC(=O)C(N)(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H25NO4/c1-20(2,3)26-19(24)25-18(23)21(22,14-16-10-6-4-7-11-16)15-17-12-8-5-9-13-17/h4-13H,14-15,22H2,1-3H3
InChIKeyXWNGKKLNOLKRLL-UHFFFAOYSA-N
XLogP3.65
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2-methylpropan-2-yl)oxycarbonyl 2-amino-2-benzyl-3-phenylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-amino-2-benzyl-3-phenylpropanoate
CID 10825855
tert-butyl (2S)-2-amino-2-benzyl-5-chloropentanoate
CID 46854505
tert-butyl (2S)-2-amino-2-benzyl-3-oxobutanoate
CID 102233741
2,6-diamino-6-benzyl-7-[(2-methylpropan-2-yl)oxy]-7-oxoheptanoic acid
CID 141197192
tert-butyl 3-phenylpropyl carbonate
CID 24789021
tert-butyl 2,2-dimethylpropanoate;2,2-dimethylpropylbenzene;methane
CID 158149766
tert-butyl 2-benzyl-2-methyl-3-oxobutanoate
CID 102300490
ethyl 2-amino-2-benzylbutanoate
CID 10857051
ethyl (2S)-2-amino-2-benzyl-3-hydroxypropanoate
CID 10987872
[benzyl(2-hydroxyethyl)carbamoyl] tert-butyl carbonate
CID 102250598
3-(benzylamino)propyl tert-butyl carbonate
CID 82533606
2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(phenylmethoxymethyl)propanoic acid
CID 22557178

Frequently Asked Questions

What is the IUPAC name of (2-methylpropan-2-yl)oxycarbonyl 2-amino-2-benzyl-3-phenylpropanoate?
The IUPAC name of (2-methylpropan-2-yl)oxycarbonyl 2-amino-2-benzyl-3-phenylpropanoate (CID 19011409) is (2-methylpropan-2-yl)oxycarbonyl 2-amino-2-benzyl-3-phenylpropanoate.
What is the SMILES notation for (2-methylpropan-2-yl)oxycarbonyl 2-amino-2-benzyl-3-phenylpropanoate?
The canonical SMILES for (2-methylpropan-2-yl)oxycarbonyl 2-amino-2-benzyl-3-phenylpropanoate is CC(C)(C)OC(=O)OC(=O)C(N)(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2-methylpropan-2-yl)oxycarbonyl 2-amino-2-benzyl-3-phenylpropanoate?
The InChIKey is XWNGKKLNOLKRLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-20(2,3)26-19(24)25-18(23)21(22,14-16-10-6-4-7-11-16)15-17-12-8-5-9-13-17/h4-13H,14-15,22H2,1-3H3.
What are the key properties of (2-methylpropan-2-yl)oxycarbonyl 2-amino-2-benzyl-3-phenylpropanoate?
(2-methylpropan-2-yl)oxycarbonyl 2-amino-2-benzyl-3-phenylpropanoate has a molecular weight of 355.43 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylpropan-2-yl)oxycarbonyl 2-amino-2-benzyl-3-phenylpropanoate is sourced from PubChem (CID 19011409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).